REMARK SPARTA+ Protein Chemical Shift Prediction Table
REMARK  
REMARK  All chemical shifts are reported in ppm:
REMARK  
REMARK  SS_SHIFT is the predicted secondary chemical shift.
REMARK  SHIFT    is the predicted chemical shift.
REMARK  RC_SHIFT is the random coil chemical shift.
REMARK  HM_SHIFT is the ring current shift; a correction
REMARK           of 0.6 times this value is applied.
REMARK  EF_SHIFT is the adjustment for electric field effect,
REMARK           applied to proton shifts only.
REMARK  SIGMA    is the estimated prediction error.
REMARK  
REMARK Reference:
REMARK  Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR
REMARK  chemical shift prediction by means of an artificial neural network.
REMARK  J. Biomol. NMR 48, 13-22 (2010).

DATA SOURCE 1r9u_1_A

DATA FIRST_RESID 2

DATA SEQUENCE WIQXITXLXX QXXXP


VARS   RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA 
FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f

   2    W   HA     0.000     4.660     4.660    -0.000     0.000     0.303
   2    W    C     0.000   176.519   176.519    -0.000     0.000     1.175
   2    W   CA     0.000    57.345    57.345    -0.000     0.000     1.226
   2    W   CB     0.000    29.460    29.460    -0.000     0.000     1.126
   3    I    N     2.049   122.001   120.570    -1.030     0.000     2.546
   3    I   HA    -0.251     3.258     4.170    -1.100     0.000     0.255
   3    I    C    -0.585   175.285   176.117    -0.412     0.000     1.163
   3    I   CA     0.873    61.558    61.300    -1.024     0.000     1.457
   3    I   CB     0.130    37.415    38.000    -1.192     0.000     1.092
   3    I   HN    -0.050     7.404     8.210    -1.260     0.000     0.434
  16    P   HA     0.000     4.422     4.420     0.004     0.000     0.000
  16    P   CA     0.000    63.103    63.100     0.004     0.000     0.000
  16    P   CB     0.000    31.703    31.700     0.005     0.000     0.000